Binding information for 3d91_ligand_4_1611.mol2(FDBF00231)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_4_1611.mol2 | 3d91 | 1 | -6.08 | CNC(=O)[C@@H](NC=O)C | 9 |
Structure and binding mode of 3d91_ligand_4_1611.mol2(FDBF00231)
Important binding residues for 3d91_ligand_4_1611.mol2(FDBF00231)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d91 | TYR83 | -1.02 | -0.93 | -1.95 | 0.51 | -1.44 |
| 3d91 | SER84 | -1.01 | -1.46 | -2.47 | 1.69 | -0.79 |
| 3d91 | THR85 | -0.48 | -5.45 | -5.93 | 3.37 | -2.56 |
| 3d91 | GLY228 | -0.78 | -1.67 | -2.45 | 1.76 | -0.69 |
| 3d91 | ALA229 | -1.10 | -1.86 | -2.96 | 0.87 | -2.10 |
| 3d91 | SER230 | -0.55 | -1.59 | -2.14 | 0.98 | -1.15 |
| 3d91 | MET303 | -0.52 | 0.03 | -0.49 | 0.05 | -0.44 |
